4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid

C22H22F6O3 — CID 161321713

IUPAC4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1C(F)(F)F.O=CCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3O2.C11H11F3O/c12-11(13,14)9-6-2-1-4-8(9)5-3-7-10(15)16;12-11(13,14)10-7-2-1-5-9(10)6-3-4-8-15/h1-2,4,6H,3,5,7H2,(H,15,16);1-2,5,7-8H,3-4,6H2
InChIKeyVKFPQPCDQRYPBY-UHFFFAOYSA-N
MW448.40 g/mol
LogP6.34
Rot. Bonds8

About 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid

4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 161321713) has the molecular formula C22H22F6O3 and a molecular weight of 448.40 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid
PubChem CID161321713
Molecular FormulaC22H22F6O3
Molecular Weight448.40 g/mol
Exact Mass448.15
IUPAC Name4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1C(F)(F)F.O=CCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3O2.C11H11F3O/c12-11(13,14)9-6-2-1-4-8(9)5-3-7-10(15)16;12-11(13,14)10-7-2-1-5-9(10)6-3-4-8-15/h1-2,4,6H,3,5,7H2,(H,15,16);1-2,5,7-8H,3-4,6H2
InChIKeyVKFPQPCDQRYPBY-UHFFFAOYSA-N
XLogP6.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
CID 117378294
4-[4-chloro-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108466
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
4-[2-(trifluoromethyl)anilino]butanoic acid
CID 18071647
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108472
1-[2-(trifluoromethyl)phenyl]hexan-3-one
CID 64505702
4-amino-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 62962954
4-(3-tert-butyl-2-hydroxyphenyl)butanoic acid
CID 117345129

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid (CID 161321713) is 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid is O=C(O)CCCc1ccccc1C(F)(F)F.O=CCCCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is VKFPQPCDQRYPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2.C11H11F3O/c12-11(13,14)9-6-2-1-4-8(9)5-3-7-10(15)16;12-11(13,14)10-7-2-1-5-9(10)6-3-4-8-15/h1-2,4,6H,3,5,7H2,(H,15,16);1-2,5,7-8H,3-4,6H2.
What are the key properties of 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid?
4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 448.40 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 161321713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).